Metabolite Acrylic Acid
- Name
- Acrylic Acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 72.0627
Monoisotopic: 72.021129372 - Chemical Formula
- C3H4O2
- InChI Key
- NIXOWILDQLNWCW-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
- IUPAC Name
- prop-2-enoic acid
- SMILES
- OC(=O)C=C
- Reactions
- Cyclophosphamide 4-Hydroxycyclophosphamide
- 4-Hydroxycyclophosphamide 4-Ketocyclophosphamide
- 4-Hydroxycyclophosphamide Aldophosphamide
- Aldophosphamide Carboxyphosphamide
- Carboxyphosphamide Nornitrogen mustard
- Aldophosphamide Alcophosphamide
- Aldophosphamide Carboxyphosphamide
- Aldophosphamide Acrolein
- Acrolein Acrylic Acid
- Aldophosphamide Phosphoramide Mustard
- Phosphoramide Mustard Phosphoramide Aziridinium
- Aldophosphamide Carboxyphosphamide
- Ifosfamide 4-Hydroxyifosfamide
- 4-Hydroxyifosfamide 4-Ketoifosfamide
- 4-Hydroxyifosfamide aldoifosfamide
- aldoifosfamide Alcoifosfamide
- aldoifosfamide Carboxylifosfamide
- aldoifosfamide Acrolein
- Acrolein Acrylic Acid
- aldoifosfamide Isophosphamide mustard
- Isophosphamide mustard Ifosforamide Aziridinium
- 4-Hydroxyifosfamide 4-Thioifosfamide
- Cyclophosphamide 4-Hydroxycyclophosphamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 101.4778435 predictedDarkChem Lite v0.1.0 [M-H]- 101.3594435 predictedDarkChem Lite v0.1.0 [M-H]- 101.3769435 predictedDarkChem Lite v0.1.0 [M-H]- 117.46341 predictedDeepCCS 1.0 (2019) [M-H]- 101.4778435 predictedDarkChem Lite v0.1.0 [M-H]- 101.3594435 predictedDarkChem Lite v0.1.0 [M-H]- 101.3769435 predictedDarkChem Lite v0.1.0 [M-H]- 117.46341 predictedDeepCCS 1.0 (2019) [M+H]+ 119.8989 predictedDeepCCS 1.0 (2019) [M+H]+ 119.8989 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.03802 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.03802 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0031647
- KEGG Compound
- C19501
- ChemSpider
- 6333
- ChEBI
- 18308
- ChEMBL
- CHEMBL1213529
- ZINC
- ZINC000000895281
- PDBe Ligand
- AKR
- Predicted Properties
Property Value Source Water Solubility 123.0 mg/mL ALOGPS logP 0.46 ALOGPS logP 0.53 Chemaxon logS 0.23 ALOGPS pKa (Strongest Acidic) 4.52 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 17.29 m3·mol-1 Chemaxon Polarizability 6.38 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon